CID 20057357

887907-50-8

Structural Information

Molecular Formula
C48H91NO8
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C48H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,41-43,45-48,50-51,53-55H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)/b18-17-,37-35+/t41-,42+,43+,45+,46-,47+,48+/m0/s1
InChIKey
WBOZIXHPUPAOIA-JZZPSRGZSA-N
Compound name
(Z)-N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracos-15-enamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

9
References

14
Patents

809.67444 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.68172 299.1
[M+Na]+ 832.66366 300.3
[M-H]- 808.66716 288.1
[M+NH4]+ 827.70826 295.1
[M+K]+ 848.63760 304.1
[M+H-H2O]+ 792.67170 295.7
[M+HCOO]- 854.67264 298.5
[M+CH3COO]- 868.68829 298.1
[M+Na-2H]- 830.64911 275.2
[M]+ 809.67389 292.7
[M]- 809.67499 292.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe